Find open-source science resources

Vitro is a full stack framework for building semantic web applications. It is not domain specific.

The Common Core Ontologies (CCO) comprise twelve ontologies that are designed to represent and integrate taxonomies of generic classes and relations across all domains of interest. CCO is a mid-level extension of Basic Formal Ontology (BFO), an upper-level ontology framework widely used to structure and integrate ontologies in the biomedical domain (Arp, et al., 2015). BFO aims to represent the most generic categories of entity and the most generic types of relations that hold between them, by defining a small number of classes and relations. CCO then extends from BFO in the sense that every class in CCO is asserted to be a subclass of some class in BFO, and that CCO adopts the generic relations defined in BFO (e.g., has_part) (Smith and Grenon, 2004). Accordingly, CCO classes and relations are heavily constrained by the BFO framework, from which it inherits much of its basic semantic relationships.

Graph deep learning library for materials science powering the M3GNet universal interatomic potential across periodic-table elements, with property prediction, structure relaxation, and crystal generation workflows built on PyTorch and DGL (576+ stars, BSD-3-Clause, actively maintained)

Cheminformatics toolkit

Parsers and algorithms for computational chemistry logfiles.

Scalable toolkit for analyzing single-cell gene expression data, including preprocessing, visualization, clustering, and trajectory inference.

Web application and service for visualizing small- to medium-scale models of gene regulatory networks. It automatically lays out either an unweighted or weighted network graph based on an Excel input spreadsheet containing an adjacency matrix where regulators are named in the columns and target genes in the rows. It is best-suited for visualizing networks of fewer than 35 nodes and 70 edges and has general applicability.

Deep learning-based multi-animal pose tracking and behavior classification, enabling automated quantification of social interactions and collective behavior across species (Nature Methods 2022, 2.2K+ stars)

Deep probabilistic framework for single-cell and spatial omics analysis, integrating scVI, scANVI, totalVI and other VAE-based models for batch correction, cell annotation, multi-omics integration, and RNA velocity (scverse/NumFOCUS, Nature Methods 2018/2024)

ChemML is a machine learning and informatics program suite for the analysis, mining, and modeling of chemical and materials data. (based on Tensorflow)

Python astronomy tools

Official Jupyter extension with `%%ai` magic commands and sidebar chat assistant, connecting multiple model providers and local inference

CalibraCurve is a computational tool designed to generate calibration curves for targeted mass spectrometry-based quantitative data. It is applicable to various omics disciplines, including proteomics, lipidomics, and metabolomics. The package also offers functionalities for data and calibration curve visualization and concentration prediction from new datasets based on the established curves.

Python library from KIT for training deep learning models on large-sample hydrology, introducing LSTM-based rainfall-runoff modeling that learns universal, regional, and local hydrological behaviors from hundreds of catchments; widely used for streamflow forecasting, flood prediction, and drought research, supporting the CAMELS and Caravan benchmark datasets (581+ stars, BSD-3-Clause, actively maintained)

An interactive structure/property explorer for materials and molecules.

SSSOM is a Simple Standard for Sharing Ontological Mappings, providing - a TSV-based representation for ontology term mappings - a comprehensive set of standard metadata elements to describe mappings and - a standard translation between the TSV and the Web Ontology Language (OWL). Most metadata elements, such as "sssom:mapping_justification" are defined in the sssom namespace.

Deep learning software to decode EEG, ECG or MEG signals, providing standardized neural network models, preprocessing pipelines, and evaluation workflows for brain-computer interfaces and cognitive neuroscience research (1.2K+ stars, BSD 3-Clause, actively maintained)

From https://anndata.readthedocs.io/en/latest/ "Python package for handling annotated data matrices in memory and on disk, positioned between pandas and xarray."

A library containing basis sets for use in quantum chemistry calculations. In addition, this library has functionality for manipulation of basis set data.

Fast, interactive, multi-dimensional image viewer for Python, foundational platform for scientific imaging AI with a rich plugin ecosystem integrating deep learning segmentation, object tracking, and microscopy analysis workflows (2.6K+ stars)

Parallel computing with task scheduling.

Structural variant discovery by integrated paired-end and split-read analysis.

MEG and EEG.

Machine learning and statistical learning for neuroimaging in Python, providing easy-to-use tools for fMRI and MRI analysis including decoding, connectivity estimation, and parcellation with seamless scikit-learn integration (INRIA Parietal team, 1.4K+ stars)

Manipulation and analysis of geometric objects.

A package for working with nuclear magnetic resonance (NMR) data including functions for reading common binary file formats and processing NMR data.

Calculate mass, elemental composition, and mass distribution spectrum of a molecule given by its chemical formula, relative element weights, or sequence.

GO Rules are a way of documenting the set of filters and reports that should apply to GAF annotation data. Some rules are expressed as SPARQL on a triplestore, some are code in the GAF parsing software, ontobio.

A Workflow Management System geared towards scientific workflows.

Probabilistic framework for inferring cell fate decisions and trajectory dynamics from multi-view single-cell data using Markov chains and machine learning, integrating RNA velocity, pseudotime, and metabolic labeling to predict differentiation paths and terminal states (scverse/Theis Lab, 449+ stars, BSD 3-Clause)

Documentation Rectangle is an open-source Python package for single-cell-informed cell-type deconvolution of bulk and spatial transcriptomic data. Rectangle presents a novel approach to second-generation deconvolution, characterized by hierarchical signature building for fine-grained cell-type deconvolution, estimation and correction of unknown cellular content, and efficient handling of large-scale single-cell data during signature matrix computation. Rectangle was developed to overcome the current challenges in cell-type deconvolution, providing a robust and accurate methodology while ensuring a low computational profile.

Aims to provide useful high-level interfaces that make ML for materials science as easy as possible.

15TB collection of 16 large-scale numerical simulation datasets spanning fluid dynamics, MHD, astrophysics, biological systems, and acoustic scattering, with unified PyTorch dataloaders and benchmarks for training foundation models on physical sciences (Polymathic AI, NeurIPS 2024)

Generalist deep learning algorithm for cell and nucleus segmentation across diverse image types, with human-in-the-loop training (2.0) and one-click image restoration (3.0), 70K+ training objects (Nature Methods 2021/2022/2025)

A tool and library for creating quantum chemistry input files.

Makes alchemical free energy calculations easier by leveraging the full power and flexibility of the PyData stack.

Single-cell RNA-sequencing (scRNA-seq) has made it possible to profile gene expression in tissues at high resolution. An important preprocessing step prior to performing downstream analyses is to identify and remove cells with poor or degraded sample quality using quality control (QC) metrics. Two widely used QC metrics to identify a ‘low-quality’ cell are (i) if the cell includes a high proportion of reads that map to mitochondrial DNA encoded genes (mtDNA) and (ii) if a small number of genes are detected. miQC is data-driven QC metric that jointly models both the proportion of reads mapping to mtDNA and the number of detected genes with mixture models in a probabilistic framework to predict the low-quality cells in a given dataset.

This package provides an R wrapper for the popular Bowtie2 sequencing read aligner, optimized to run on NVIDIA graphics cards. It includes wrapper functions that enable both genome indexing and alignment to the generated indexes, ensuring high performance and ease of use within the R environment.

DeepConsensus uses gap-aware sequence transformers to correct errors in Pacific Biosciences (PacBio) Circular Consensus Sequencing (CCS) data.

Deep learning-based variant caller

Deep learning-based object detection and segmentation for star-convex shapes, widely adopted for cell and nucleus segmentation in fluorescence and electron microscopy via a compact neural network architecture with non-maximum suppression and shape-based post-processing (Nature Methods 2020, 1.2K+ stars)

flowcatchR is a set of tools to analyze in vivo microscopy imaging data, focused on tracking flowing blood cells. It guides the steps from segmentation to calculation of features, filtering out particles not of interest, providing also a set of utilities to help checking the quality of the performed operations (e.g. how good the segmentation was). It allows investigating the issue of tracking flowing cells such as in blood vessels, to categorize the particles in flowing, rolling and adherent. This classification is applied in the study of phenomena such as hemostasis and study of thrombosis development. Moreover, flowcatchR presents an integrated workflow solution, based on the integration with a Shiny App and Jupyter notebooks, which is delivered alongside the package, and can enable fully reproducible bioimage analysis in the R environment.

Foundation model jointly trained on single-cell and spatial transcriptomics data, enabling unified representation learning across cellular and tissue spatial contexts for cell type prediction, spatial domain inference, and cross-modal integration (theislab, bioRxiv 2024, 164+ stars)

Using single-cell RNA-Seq expression to visualize CNV in cells.

State-specific protein-ligand complex structure prediction with a multi-scale deep generative model, enabling conformational state-aware modeling of molecular interactions (329+ stars, 2024)

A module for solving and visualizing the Schrödinger equation.

zitools allows for zero inflated count data analysis by either using down-weighting of excess zeros or by replacing an appropriate proportion of excess zeros with NA. Through overloading frequently used statistical functions (such as mean, median, standard deviation), plotting functions (such as boxplots or heatmap) or differential abundance tests, it allows a wide range of downstream analyses for zero-inflated data in a less biased manner. This becomes applicable in the context of microbiome analyses, where the data is often overdispersed and zero-inflated, therefore making data analysis extremly challenging.

BioCompute is shorthand for the IEEE 2791-2020 standard for Bioinformatics Analyses Generated by High-Throughput Sequencing (HTS) to facilitate communication. This pipeline documentation approach has been adopted by a few FDA centers. The goal is to ease the communication burdens between research centers, organizations, and industries. This web portal allows users to build a BioCompute Objects through the interface in a human and machine readable format.